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APOLLO-ZINC03875733

 MMsINC code: MMs00056194
Type: Tautomer
Formula: C8H17N
SMILES:   N1CC(CCC1C)CC
InChI:   InChI=1/C8H17N/c1-3-8-5-4-7(2)9-6-8/h7-9H,3-6H2,1-2H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.15583  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225779  Sterimol/B1: 2.88717  Sterimol/B2: 3.09867  Sterimol/B3: 3.25315
  Sterimol/B4: 4.18227  Sterimol/L: 10.1325 
 
 Surface and Volume Properties
  Accessible surface: 328.528  Positive charged surface: 260.632  Negative charged surface: 67.8957  Volume: 153.125
  Hydrophobic surface: 260.998  Hydrophilic surface: 67.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00056193
APOLLO-ZINC03875733